NP-MRD: Showing NP-Card for 2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0317603)

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Record Information

Version

2.0

Created at

2022-09-11 17:35:02 UTC

Updated at

2022-09-11 17:35:02 UTC

NP-MRD ID

NP0317603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid

Description

2-{[6,7,11,12,13,22,23-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-{[6,7,11,12,13,22,23-Heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501022D          

 57 62  0  0  0  0            999 V2000
    1.6203   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

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 12 62  1  0
 14 63  1  0
 16 64  1  0
 18 65  1  0
 40 73  1  0
 38 72  1  0
 36 71  1  0
 34 70  1  0
 33 69  1  0
 26 68  1  0
 24 67  1  0
 22 66  1  0
 44 74  1  1
 45 75  1  6
 46 76  1  0
  4 58  1  6
 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
M  END


  Mrv1533004241501022D          

 57 62  0  0  0  0            999 V2000
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    0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -3.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -4.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
 44 57  1  0  0  0  0
  3 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)C(O)=C(O)C=C3C(=O)OC1C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)40)31(50)57-34-26(47)29-23(44)16(54-34)6-53-32(51)8-3-13(37)20(41)24(45)17(8)18-9(33(52)56-29)4-15(39)22(43)28(18)55-27-10(30(48)49)5-14(38)21(42)25(27)46/h1-5,16,23,26,29,34-47H,6H2,(H,48,49)

> <INCHI_KEY>
HISMSCKQIHUDSW-UHFFFAOYSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.559

> <EXACT_MASS>
802.086487097

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3405953861992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.645991426666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.812553040770728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.445540425064568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.174554601030768

> <JCHEM_POLAR_SURFACE_AREA>
397.6500000000001

> <JCHEM_REFRACTIVITY>
179.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       3.024  -2.122   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.008  -0.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.016   0.788   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.529   0.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.033  -0.958   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.901  -2.492   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.545  -1.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.553  -0.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.065  -0.376   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.073   0.788   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.569  -1.831   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.082  -2.122   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.561  -2.995   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.065  -4.450   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.049  -2.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.041  -3.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.545  -5.323   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.057  -5.614   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.561  -7.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.553  -8.234   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.041  -7.943   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.057  -9.689   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.049 -10.853   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.569  -9.980   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.073 -11.435   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.578  -8.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.073  -7.361   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.082  -6.197   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.578  -4.741   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.594  -6.488   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.537  -6.488   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.089  -7.961   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.024  -6.197   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.016  -7.361   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.869  -4.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.520  -4.741   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.073  -6.215   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.008  -4.450   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.504  -2.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.008  -2.704   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.016  -3.868   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.512  -1.249   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.024  -0.958   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.529   0.497   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.520   1.661   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.041   0.788   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.049  -0.376   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.561  -0.085   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.569  -1.249   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.065   1.370   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.578   1.661   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.057   2.534   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.561   3.990   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.545   2.243   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.504  -0.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   17   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
CONECT   57   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoate	Generator
2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoate	Generator

Chemical Formula

C₃₄H₂₆O₂₃

Average Mass

802.5590 Da

Monoisotopic Mass

802.08649 Da

IUPAC Name

2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)C(O)=C(O)C=C3C(=O)OC1C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)40)31(50)57-34-26(47)29-23(44)16(54-34)6-53-32(51)8-3-13(37)20(41)24(45)17(8)18-9(33(52)56-29)4-15(39)22(43)28(18)55-27-10(30(48)49)5-14(38)21(42)25(27)46/h1-5,16,23,26,29,34-47H,6H2,(H,48,49)

InChI Key

HISMSCKQIHUDSW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	1.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	397.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.75 m³·mol⁻¹	ChemAxon
Polarizability	69.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0317603)

MOL for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

PDB for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

SMILES for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

INCHI for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

Structure for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D Structure for NP0317603 (2-{[6,7,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-8-yl]oxy}-3,4,5-trihydroxybenzoic acid)